2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene

C13H19ClO2S — CID 162184316

IUPAC2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene
SMILESCC(C)c1ccc(CS(=O)(=O)C(C)C)cc1Cl
InChIInChI=1S/C13H19ClO2S/c1-9(2)12-6-5-11(7-13(12)14)8-17(15,16)10(3)4/h5-7,9-10H,8H2,1-4H3
InChIKeyWKKBNBWFBNLJFR-UHFFFAOYSA-N
MW274.81 g/mol
LogP3.79
Rot. Bonds4

About 2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene

2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene (PubChem CID 162184316) has the molecular formula C13H19ClO2S and a molecular weight of 274.81 g/mol. Its IUPAC name is 2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene
PubChem CID162184316
Molecular FormulaC13H19ClO2S
Molecular Weight274.81 g/mol
Exact Mass274.08
IUPAC Name2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene
SMILESCC(C)c1ccc(CS(=O)(=O)C(C)C)cc1Cl
InChIInChI=1S/C13H19ClO2S/c1-9(2)12-6-5-11(7-13(12)14)8-17(15,16)10(3)4/h5-7,9-10H,8H2,1-4H3
InChIKeyWKKBNBWFBNLJFR-UHFFFAOYSA-N
XLogP3.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.81
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-(propan-2-ylsulfonylmethyl)phenol
CID 117220121
2-chloro-5-(propan-2-ylsulfonylmethyl)benzoic acid
CID 117221683
[3-chloro-4-(propan-2-ylsulfonylmethyl)phenyl]methanamine
CID 102670600
O-[(3-chloro-4-propan-2-ylphenyl)methyl]hydroxylamine
CID 117288927
4-but-3-ynyl-2-chloro-1-propan-2-ylbenzene
CID 146392410
2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene
CID 167629819
2-chloro-4-(ethylsulfonylmethyl)-1-propan-2-ylbenzene;2-chloro-4-(methylsulfonylmethyl)-1-propan-2-ylbenzene;1-(3-chloro-4-propan-2-ylphenyl)propan-2-one;2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene;3-fluoro-4-propan-2-ylbenzenesulfonamide;4-(methylsulfonylmethyl)-1-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-yl-3-(trifluoromethyl)aniline
CID 162184313
7-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104140
1-(4-chloro-3-propan-2-ylphenyl)propan-2-one
CID 157171758
2-(3-chloro-4-propan-2-ylphenyl)propanoic acid
CID 84791168
5-(propan-2-ylsulfonylmethyl)-1-benzofuran-2-carboxylic acid
CID 65293801
1-(2,4-dichlorophenyl)-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 103864785

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene?
The IUPAC name of 2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene (CID 162184316) is 2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene.
What is the SMILES notation for 2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene?
The canonical SMILES for 2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene is CC(C)c1ccc(CS(=O)(=O)C(C)C)cc1Cl.
What is the InChIKey of 2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene?
The InChIKey is WKKBNBWFBNLJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2S/c1-9(2)12-6-5-11(7-13(12)14)8-17(15,16)10(3)4/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene?
2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene has a molecular weight of 274.81 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-propan-2-yl-4-(propan-2-ylsulfonylmethyl)benzene is sourced from PubChem (CID 162184316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).